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CMMDE
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mod gui

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Aditya Wibawa Sakti 2 years ago
parent b16ab9e31c
commit b482cc2368
3 changed files with 29 additions and 49 deletions
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  1. BIN
      .README.md.swp
  2. 48
      cmmde_gui/geom.xyz
  3. 30
      cmmde_gui/gui.py

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.README.md.swp
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48
cmmde_gui/geom.xyz
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@ -1,38 +1,10 @@
Al12 O18
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0.666667 0.333333 0.185429 Al
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0.333333 0.666667 0.814571 Al
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0.000000 0.000000 0.852096 Al
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8
Diisi judulpun tidak masalah
C -1.09158 0.31253 0.00000
C 0.40641 0.34539 0.00000
O 0.99388 1.41528 -0.00000
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H 0.67957 -1.66578 0.00000

30
cmmde_gui/gui.py
Unescape View File

@ -29,7 +29,7 @@ def cmmde_gui():
# Terminal widget
TextArea= pn.widgets.TextAreaInput(value = "Computational Molecular and Material Design Environment\n Authors:\n Universitas Pertamina\n Institut Teknologi Sumatera\n Masyarakat Komputasi Indonesia\n\nSupported by:\n Konsorsium Pengembangan Sains Komputasi",
TextArea= pn.widgets.TextAreaInput(value = "Computational Molecular and Material Design Environment\n Authors:\n Universitas Pertamina\n Institut Teknologi Sumatera\n Masyarakat Komputasi Indonesia\n\nSupported by:\n Konsorsium Pengembangan Sains Komputasi\n",
height = 500, disabled=True
)
# CMMDE software options
@ -52,7 +52,7 @@ def cmmde_gui():
# File input (if you don't want to draw the structure)
FileInput = pn.widgets.FileInput(title='Input structure',accept='.xyz, .vasp, CONTCAR, POSCAR, .pdb')
FileInput = pn.widgets.FileInput(title='Input structure',accept='.xyz,.vasp,.pdb')
def fileinput(event):
if FileInput.value is not None:
FileInput.save("geom.xyz")
@ -75,11 +75,13 @@ def cmmde_gui():
job_list = [job[i] for i in job_btn.value]
jobs = ",".join(job_list)
if editor == JSMEEditor(value=" "):
geom = save(FileInput.filename)
if editor.value == "":
FileInput.save("geom.xyz")
geom = "geom.xyz"
else:
geom = editor.value
TextArea.value = TextArea.value + "\n" + "Mempersiapkan Struktur 3 Dimensi!"
cmd = subprocess.run(["cmmde.py","-i","{}".format(geom),"-s","{}".format(software[software_btn.value]),"-j","{}".format(jobs),"-m","{}".format(method[method_btn.value]),"-c","{}".format(charge.value),"-mult","{}".format(mult.value)],capture_output=True,text=True)
#terminal.subprocess.run("cmmde.py","-i{}".format(editor.value),"-s{}".format(software[software_btn.value]), "-j{}".format(jobs), "-m{}".format(method[method_btn.value]))
@ -169,10 +171,16 @@ def cmmde_gui():
layer_input = pn.widgets.TextInput(name="Layer",placeholder="Example: 2")
slabbuilder_btn = pn.widgets.Button(name="Build it!",button_type="primary")
Material_input = pn.widgets.TextInput(name="Material name")
Material_upload = pn.widgets.FileInput(title='Input structure')
def materialinput(event):
if Material_upload.value is not None:
Material_upload.save("POSCAR")
Material_upload.param.watch(materialinput,'value')
# Generate material folder button
materialdir_btn = pn.widgets.Button(name="Generate work directory",type="primary")
TextWarning = pn.widgets.StaticText()
def materialgen(event):
Folder = workdir + "/" + id_input.value + "/" + Material_input.value
isExist = os.path.exists(Folder)
@ -185,9 +193,9 @@ def cmmde_gui():
materialdir_btn.on_click(materialgen)
def slab_builder(event):
Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value
Folder = workdir + "/" + id_input.value + "/" + Material_input.value
os.chdir(Folder)
os.system("mv geom.xyz POSCAR")
# os.system("mv geom.xyz POSCAR")
hkl = hkl_input.value
size = size_input.value
layer = layer_input.value
@ -257,8 +265,8 @@ def cmmde_gui():
return pn.template.MaterialTemplate(
site="CMMDE-GUI",
title="CMMDE Editor",
main=[editor, TextArea, pn.Tabs(xyzviewer)],
sidebar=[pn.Card(id_input,title="User Information",collapsed=True),pn.Card(Molecule_input,charge,mult,checkdir_btn,TextWarning,pn.Card(FileInput,title="Upload molecule",collapsed=True),title="Molecule Information",collapsed=True),pn.Card(Material_input, materialdir_btn, pn.Card(FileInput,title="Unit cell",collapsed=True),hkl_input,size_input,layer_input,pn.Row(slabbuilder_btn,visual_btn),pn.Row(download_xyz,download_slab),title="Surface Builder",collapsed=True),pn.Card(pn.Card(software_btn,job_btn,method_btn,pn.Row(Run_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),title="General calculation",collapsed=True),title="Main Calculation",collapsed=True),pn.Card(post_software_btn,post_btn,post_method_btn,pn.Row(runpost_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),title="Post-Calculation",collapsed=True)],
main=[TextArea, editor, xyzviewer],
sidebar=[pn.Card(id_input,title="User Information",collapsed=True),pn.Card(Molecule_input,charge,mult,checkdir_btn,TextWarning,pn.Card(FileInput,title="Upload molecule",collapsed=True),title="Molecule Information",collapsed=True),pn.Card(Material_input, materialdir_btn,TextWarning, pn.Card(FileInput,title="Unit cell",collapsed=True),hkl_input,size_input,layer_input,pn.Row(slabbuilder_btn,visual_btn),pn.Row(download_xyz,download_slab),title="Surface Builder",collapsed=True),pn.Card(software_btn,job_btn,method_btn,pn.Row(Run_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),title="Main Calculation",collapsed=True),pn.Card(post_software_btn,post_btn,post_method_btn,pn.Row(runpost_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),title="Post-Calculation",collapsed=True)],
header_background=accent, accent_base_color=accent
)

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